DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:41:00 UTC
Update Date	2025-03-25 00:46:53 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02157995
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₁NO₈S
Molecular Mass	341.0205
SMILES	O=C(O)c1ccc(CNc2ccc(S(=O)(=O)O)cc2C(=O)O)o1
InChI Key	KSTZOKYNSCTRIH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonic acids and derivatives
Direct Parent	3-sulfobenzoic acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 1-sulfo,2-unsubstituted aromatic compounds amino acids arylsulfonic acids and derivatives benzenesulfonyl compounds benzoic acids benzoyl derivatives dicarboxylic acids and derivatives furoic acids heteroaromatic compounds hydrocarbon derivatives organic oxides organooxygen compounds organopnictogen compounds organosulfonic acids oxacyclic compounds phenylalkylamines secondary alkylarylamines sulfonyls vinylogous amides
Substituents	furan organosulfonic acid or derivatives carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid organosulfonic acid benzoyl organosulfur compound carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound 3-sulfobenzoic acid 1-carboxy-2-haloaromatic compound benzoic acid organoheterocyclic compound benzenesulfonyl group vinylogous amide furoic acid or derivatives 1-sulfo,2-unsubstituted aromatic compound heteroaromatic compound benzoic acid or derivatives secondary amine furoic acid secondary aliphatic/aromatic amine oxacycle sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative organic nitrogen compound amine organooxygen compound

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